All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| PTPSS | PTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 169.25 | 1.4486 | 169.31 | 1.5059 |
| 2 | 196.86 | 3.4569 | 196.98 | 3.5834 |
| 3 | 214.31 | 4.6065 | 214.44 | 4.7364 |
| 4 | 225.31 | 5.6110 | 225.44 | 5.7430 |
| 5 | 212.72 | 0.8153 | 212.73 | 0.8329 |
| 6 | 172.43 | 0.8333 | 172.44 | 0.8434 |
| 7 | 158.91 | 1.5069 | 158.96 | 1.5565 |
| 8 | 157.13 | 0.3285 | 157.24 | 0.4396 |
| 9 | 194.01 | 1.3081 | 194.20 | 1.4964 |
| 10 | 175.69 | 1.4918 | 175.74 | 1.5360 |
| 11 | 139.26 | 1.4649 | 139.28 | 1.4818 |
| 12 | 106.11 | -0.1859 | 106.11 | -0.1859 |
| MD | 1.89 | 1.96 | ||
| MAD | 1.92 | 2.00 | ||
| RMSD | 2.53 | 2.60 | ||